1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol

C16H22BrFO — CID 65086137

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
SMILESCCC1CCCC(O)(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H22BrFO/c1-2-12-4-3-8-16(19,9-7-12)11-13-5-6-15(18)14(17)10-13/h5-6,10,12,19H,2-4,7-9,11H2,1H3
InChIKeyDKINDLFHWHJSRP-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.85
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol

1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol (PubChem CID 65086137) has the molecular formula C16H22BrFO and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
PubChem CID65086137
Molecular FormulaC16H22BrFO
Molecular Weight329.25 g/mol
Exact Mass328.08
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
SMILESCCC1CCCC(O)(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H22BrFO/c1-2-12-4-3-8-16(19,9-7-12)11-13-5-6-15(18)14(17)10-13/h5-6,10,12,19H,2-4,7-9,11H2,1H3
InChIKeyDKINDLFHWHJSRP-UHFFFAOYSA-N
XLogP4.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65151856
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylcyclohexan-1-ol
CID 54971162
1-[[(3-bromo-4-fluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65116216
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine
CID 65086350
1-[(3,4-dimethylphenyl)methyl]-4-ethylcyclohexan-1-ol
CID 63406863
4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol
CID 65079646
4-ethyl-1-[(2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65085739
1-[(3,4-dichlorophenyl)methyl]-4-propylcycloheptan-1-ol
CID 65151513
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 103039036
1-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 65147432
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 65149488
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64514304

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol (CID 65086137) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol is CCC1CCCC(O)(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol?
The InChIKey is DKINDLFHWHJSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO/c1-2-12-4-3-8-16(19,9-7-12)11-13-5-6-15(18)14(17)10-13/h5-6,10,12,19H,2-4,7-9,11H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol?
1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol has a molecular weight of 329.25 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol is sourced from PubChem (CID 65086137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).